4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid

C23H24BrClN2O5 — CID 70556489

IUPAC4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Oc1ccccc1Br
InChIInChI=1S/C23H24BrClN2O5/c1-23(12-14-27(23)22(31)32-19-6-3-2-5-18(19)24)21(30)26(13-4-7-20(28)29)15-16-8-10-17(25)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,28,29)
InChIKeyUGKXVGYZJYPZIA-UHFFFAOYSA-N
MW523.81 g/mol
LogP4.96
Rot. Bonds8

About 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid

4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid (PubChem CID 70556489) has the molecular formula C23H24BrClN2O5 and a molecular weight of 523.81 g/mol. Its IUPAC name is 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
PubChem CID70556489
Molecular FormulaC23H24BrClN2O5
Molecular Weight523.81 g/mol
Exact Mass522.06
IUPAC Name4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Oc1ccccc1Br
InChIInChI=1S/C23H24BrClN2O5/c1-23(12-14-27(23)22(31)32-19-6-3-2-5-18(19)24)21(30)26(13-4-7-20(28)29)15-16-8-10-17(25)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,28,29)
InChIKeyUGKXVGYZJYPZIA-UHFFFAOYSA-N
XLogP4.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.81
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methyl-[1-(3-methoxyphenoxy)carbonyl-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70556804
4-[(3-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
CID 70557757
methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
CID 70558297
4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)-methylcarbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid;1-isocyanato-3,5-dimethylbenzene;methyl 4-[(4-chlorophenyl)methyl-[1-[(3,5-dimethylphenyl)carbamoyl]-2-methylazetidine-2-carbonyl]amino]butanoate;methyl 4-[(4-chlorophenyl)methyl-(2-methylazetidine-2-carbonyl)amino]butanoate
CID 159247829
4-[[1-[2-(1-benzofuran-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid
CID 70566934
2-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-(3,5-dimethylphenyl)acetyl]-2-methyl-N-(2-oxobutyl)azetidine-2-carboxamide
CID 160766771
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 140621625
ethyl 4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70556493
ethyl 4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoate
CID 70558125
4-[[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[1-(4-chlorophenyl)ethyl]amino]butanoic acid
CID 174706426
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
1-[2-(4-chlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
CID 70559607

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid (CID 70556489) is 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid is CC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Oc1ccccc1Br.
What is the InChIKey of 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
The InChIKey is UGKXVGYZJYPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN2O5/c1-23(12-14-27(23)22(31)32-19-6-3-2-5-18(19)24)21(30)26(13-4-7-20(28)29)15-16-8-10-17(25)11-9-16/h2-3,5-6,8-11H,4,7,12-15H2,1H3,(H,28,29).
What are the key properties of 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid?
4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid has a molecular weight of 523.81 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromophenoxy)carbonyl-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 70556489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).